Authors
Giuseppe Licari, Sepehr Dehghani-Ghahnaviyeh, Emad Tajkhorshid
Publication date
2022/2/1
Journal
Journal of chemical information and modeling
Volume
62
Issue
4
Pages
986-996
Publisher
American Chemical Society
Description
Molecular dynamics (MD) simulations of biological membranes have achieved such levels of sophistication that are commonly used to predict unresolved structures and various properties of lipids and to substantiate experimental data. While achieving sufficient sampling of lipid dynamics remains a major challenge, a commonly used method to improve lipid sampling, e.g., in terms of specific interactions with membrane-associated proteins, is to randomize the initial arrangement of lipid constituents in multiple replicas of simulations, without changing the overall lipid composition of the membrane of interest. Here, we introduce a method that can rapidly generate multiple replicas of lipid bilayers with different spatial and conformational configurations for any given lipid composition. The underlying algorithm, which allows one to shuffle lipids at any desired level, relies on the application of an external potential, here …
Total citations
2022202320246105
Scholar articles
G Licari, S Dehghani-Ghahnaviyeh, E Tajkhorshid - Journal of chemical information and modeling, 2022